[AMBER] assistance required for prep & frcmod file preparation

From: BALA SUBRAMANI G L <glbala87.imtech.res.in>
Date: Wed, 15 May 2013 12:30:24 +0530 (IST)

Hai,
   I am using MTK++ program to generate forcefield for metalloprotein. when i am
trying create prep and frcmod files using 1AMP_OH_toAmberFormats_sem.bcl, it
is throwing a error. this is error.

terminate called after throwing an instance of 'MTKpp::MTKException'
Aborted



1AMP_OH_toAmberFormats_sem.bcl script file :

loadParam /home/bala/Tools/amber11//dat/mtkpp/parm94.xml
loadParam /home/bala/Tools/amber11//dat/mtkpp/parm_gaff.xml
loadParam /home/bala/Tools/amber11//dat/mtkpp/metals/metalParm.xml

#
writeFrcmodFile metals.frcmod metals

loadParam 1AMP_OH_params_fc_sem.xml
writeFrcmodFile 1AMP_OH_sem.frcmod 1AMP_OH

#
loadLib 1AMP_OH_chg2.xml
writePrepFile 1AMP_OH_chg2.prep 1AMP_OH

quit

please tell me how to overcome this problem. thanks.

-- 
Thanks & Regards,
G.L.Balasubramani
(Project Fellow),
c/o.Dr.S.Kumaran,
Structural & Quatitative Biology Lab, GNRPC,
Institute of Microbial Technology (CSIR),
Sector 39-A, Chandigarh, India-160036.
ph : +91-9876086625/9041280408
off : 0172-6665475
______________________________________________________________________
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Institute of Microbial Technology (A CONSTITUENT ESTABLISHMENT OF CSIR)
सैक्टर 39 ए, चण्डीगढ़ / Sector 39-A, Chandigarh
पिन कोड/PIN CODE :160036
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Received on Wed May 15 2013 - 00:30:02 PDT